5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol

C17H25Cl2NO2 — CID 19823817

IUPAC5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol
SMILESCN(C)C(CCC(O)CO)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C17H25Cl2NO2/c1-20(2)16(7-5-13(22)11-21)17(8-3-9-17)12-4-6-14(18)15(19)10-12/h4,6,10,13,16,21-22H,3,5,7-9,11H2,1-2H3
InChIKeyROTIBVLKBBCUIR-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.48
Rot. Bonds7

About 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol

5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol (PubChem CID 19823817) has the molecular formula C17H25Cl2NO2 and a molecular weight of 346.30 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol
PubChem CID19823817
Molecular FormulaC17H25Cl2NO2
Molecular Weight346.30 g/mol
Exact Mass345.13
IUPAC Name5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol
SMILESCN(C)C(CCC(O)CO)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C17H25Cl2NO2/c1-20(2)16(7-5-13(22)11-21)17(8-3-9-17)12-4-6-14(18)15(19)10-12/h4,6,10,13,16,21-22H,3,5,7-9,11H2,1-2H3
InChIKeyROTIBVLKBBCUIR-UHFFFAOYSA-N
XLogP3.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol (CID 19823817) is 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol is CN(C)C(CCC(O)CO)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol?
The InChIKey is ROTIBVLKBBCUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2NO2/c1-20(2)16(7-5-13(22)11-21)17(8-3-9-17)12-4-6-14(18)15(19)10-12/h4,6,10,13,16,21-22H,3,5,7-9,11H2,1-2H3.
What are the key properties of 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol?
5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol has a molecular weight of 346.30 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol is sourced from PubChem (CID 19823817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).